[(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate

C25H25N5O11P2 — CID 91827342

IUPAC[(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21)c1ccccc1
InChIInChI=1S/C25H25N5O11P2/c31-24(16-9-5-2-6-10-16)29-22-19-23(27-13-26-22)30(14-28-19)25-21-20(39-18(40-21)11-15-7-3-1-4-8-15)17(38-25)12-37-43(35,36)41-42(32,33)34/h1-10,13-14,17-18,20-21,25H,11-12H2,(H,35,36)(H2,32,33,34)(H,26,27,29,31)/t17-,18-,20-,21-,25-/m1/s1
InChIKeyVXEHVAOFCPIBTQ-XXXKQHFZSA-N
MW633.45 g/mol
LogP2.56
Rot. Bonds10

About [(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate

[(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate (PubChem CID 91827342) has the molecular formula C25H25N5O11P2 and a molecular weight of 633.45 g/mol. Its IUPAC name is [(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
PubChem CID91827342
Molecular FormulaC25H25N5O11P2
Molecular Weight633.45 g/mol
Exact Mass633.10
IUPAC Name[(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21)c1ccccc1
InChIInChI=1S/C25H25N5O11P2/c31-24(16-9-5-2-6-10-16)29-22-19-23(27-13-26-22)30(14-28-19)25-21-20(39-18(40-21)11-15-7-3-1-4-8-15)17(38-25)12-37-43(35,36)41-42(32,33)34/h1-10,13-14,17-18,20-21,25H,11-12H2,(H,35,36)(H2,32,33,34)(H,26,27,29,31)/t17-,18-,20-,21-,25-/m1/s1
InChIKeyVXEHVAOFCPIBTQ-XXXKQHFZSA-N
XLogP2.56
TPSA213.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.45
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate (CID 91827342) is [(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21)c1ccccc1.
What is the InChIKey of [(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate?
The InChIKey is VXEHVAOFCPIBTQ-XXXKQHFZSA-N. The full InChI is InChI=1S/C25H25N5O11P2/c31-24(16-9-5-2-6-10-16)29-22-19-23(27-13-26-22)30(14-28-19)25-21-20(39-18(40-21)11-15-7-3-1-4-8-15)17(38-25)12-37-43(35,36)41-42(32,33)34/h1-10,13-14,17-18,20-21,25H,11-12H2,(H,35,36)(H2,32,33,34)(H,26,27,29,31)/t17-,18-,20-,21-,25-/m1/s1.
What are the key properties of [(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate?
[(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate has a molecular weight of 633.45 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 91827342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).